Abstract
Computational methods now play an integral role in modern drug discovery, and include the design and management of small molecule libraries, initial hit identification through virtual screening, optimization of the affinity and selectivity of hits, and improving the physicochemical properties of the lead compounds. In this chapter, we survey the most important data sources for the discovery of new molecular entities, and discuss the key considerations and guidelines for virtual chemical library design.
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Bernardo, P.H., Tong, J.C. (2012). In Silico Design of Small Molecules. In: Zanders, E. (eds) Chemical Genomics and Proteomics. Methods in Molecular Biology, vol 800. Humana Press. https://doi.org/10.1007/978-1-61779-349-3_3
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DOI: https://doi.org/10.1007/978-1-61779-349-3_3
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